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The United States Department of Energy (DOE) has set ambitious targets forhydrogen storage materials for onboard light-duty cars which are to be achievedby 2027. One of the major problems in solid hydrogen storage materials is thesluggish uptake/release kinetics. Much attention has been focused onunderstanding kinetics. Hydrogen solid-state diffusion is a rate-controllingstep in the majority of metal hydrides. Here we dis-cuss computational workflowwhich can be used to estimate hydrogen diffusivity. A de-tailed study ofhydrogen concentration, hydrogen neighbors is performed on nickel hy-dride(NiH) fcc materials to understand their effect on H diffusion. The nudgedelastic band (NEB) method is used to determine hydrogen diffusion barrier withvarious hydro-gen concentrations in presence of hydrogen neighbors. The energybarriers for hydrogen hopping were calculated for few million differentconfigurations with various local chemical environments. Two paths for Hhopping from one octahedral site to a vacant neighbor octahedral site areidentified: one path is straight, and the other is curved via tetrahedral site.The curved path shows diffusion faster than the straight path. This studydemonstrates H diffusion is faster at higher hydrogen concentration, as theconcomitant volume expansion lowers the energy barrier.

Computational workflow for investigating hydrogen permeation in novel hydrogen storage materials